GENERAL INFO

Title: 000205795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -880.710483137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5433 -0.8742 -0.0408 1.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3487 -111.3899 -114.0145 -11.9916 -5.4859 -0.5928

JOB |

Energies

Energy Value Units
SCF Done: -880.710481358 Eh
Zero-point correction 0.342596 Eh
Thermal correction to Energy 0.363852 Eh
Thermal correction to Enthalpy 0.364796 Eh
Thermal correction to Gibbs Free Energy 0.288857 Eh
Sum of electronic and zero-point Energies -880.367885 Eh
Sum of electronic and thermal Energies -880.346629 Eh
Sum of electronic and thermal Enthalpies -880.345685 Eh
Sum of electronic and thermal Free Energies -880.421625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5275 0.9003 0.0521 1.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1312 -112.1445 -114.2129 12.3213 4.6216 -0.9993

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